16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid

C21H33F3N2O3 — CID 159935080

IUPAC16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)Cc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C21H33F3N2O3/c22-21(23,24)18-16-25-19(26-18)15-17(27)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(28)29/h16H,1-15H2,(H,25,26)(H,28,29)
InChIKeyOADJTNWPDPMUQR-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.09
Rot. Bonds17

About 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid

16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid (PubChem CID 159935080) has the molecular formula C21H33F3N2O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid.

Molecular Properties

Compound Name16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid
PubChem CID159935080
Molecular FormulaC21H33F3N2O3
Molecular Weight418.50 g/mol
Exact Mass418.24
IUPAC Name16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)Cc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C21H33F3N2O3/c22-21(23,24)18-16-25-19(26-18)15-17(27)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(28)29/h16H,1-15H2,(H,25,26)(H,28,29)
InChIKeyOADJTNWPDPMUQR-UHFFFAOYSA-N
XLogP6.09
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
CID 158712353
2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanamine;hydrochloride
CID 71283927
N-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]methanamine
CID 43651395
heptanedioic acid;dihydrochloride
CID 87431923
8-oxo-9-phenylnonanoic acid
CID 58119944
9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid
CID 159678656
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid?
The IUPAC name of 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid (CID 159935080) is 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid.
What is the SMILES notation for 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid?
The canonical SMILES for 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)Cc1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid?
The InChIKey is OADJTNWPDPMUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O3/c22-21(23,24)18-16-25-19(26-18)15-17(27)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(28)29/h16H,1-15H2,(H,25,26)(H,28,29).
What are the key properties of 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid?
16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid has a molecular weight of 418.50 g/mol, XLogP of 6.09, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid is sourced from PubChem (CID 159935080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).